ChemSpider 2D Image | 4-Benzoyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C22H23N3O4

4-Benzoyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H23N3O4
  • Average mass393.436 Da
  • Monoisotopic mass393.168854 Da
  • ChemSpider ID12235412

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-Pyrrol-2-one, 4-benzoyl-1,5-dihydro-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-pyridinyl)- [ACD/Index Name]
4-Benzoyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-1-[2-(4-morpholinyl)éthyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
(4Z,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
380864-82-4 [RN]
3-BENZOYL-4-HYDROXY-1-(2-MORPHOLIN-4-YLETHYL)-2-PYRIDIN-3-YL-2H-PYRROL-5-ONE
3-hydroxy-1-(2-morpholin-4-ylethyl)-4-(phenylcarbonyl)-5-(3-pyridyl)-3-pyrrolin-2-one
3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-4-(phenylcarbonyl)-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 299.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-016  (Modified Grain method)
    Subcooled liquid VP: 2.95E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9753
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3939e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -19.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3568
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9574  (months      )
   Biowin4 (Primary Survey Model) :   3.2812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0722
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7176
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.93E-011 Pa (2.95E-013 mm Hg)
  Log Koa (Koawin est  ): 18.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+004 
       Octanol/air (Koa) model:  2.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.5740 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  491.4
      Log Koc:  2.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+018  hours   (6.611E+016 days)
    Half-Life from Model Lake : 1.731E+019  hours   (7.211E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.44e-008       1.26         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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